Abstract
Three Dimensional Potential Energy Surface (3D-PES) of HPO-He in Jacobi coordinates is mapped. The new 3D-PES is performed at explicitly correlated Coupled Cluster level of theory with Single, Double and perturbative Triple excitation (CCSD(T)-F12a) related to aug-cc-pVTZ basis set. The computed PES is joined into quantum dynamical calculations to treat HPO nuclear motions, where HPO is considered as a rigid rotator colliding with He atom. Cross-sections for advances among the 29 lowest rotational levels of HPO (up to JKaKc = 808) are computed using quantum mechanical Close Coupling (CC) approach for total energy up to 900 cm−1. Rate coefficients relevant to HPO-He colliding system are deduced for [5–100] K temperature range. The present determination of rate coefficients will be useful in studies of HPO in astrophysical medium.
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